CID 86573930

C[w-l-w-z-e-q-e-z]

Structural Information

Molecular Formula
C45H63N11O15
SMILES
CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)O)CN)CCC(=O)O)CCC(=O)N)CCC(=O)O)CN)CC3=CC=C(C=C3)O
InChI
InChI=1S/C45H63N11O15/c1-22(2)17-30-41(67)53-32(19-24-5-9-26(58)10-6-24)43(69)56-33(20-46)44(70)51-28(12-15-36(60)61)39(65)49-27(11-14-35(48)59)38(64)50-29(13-16-37(62)63)40(66)55-34(21-47)45(71)54-31(42(68)52-30)18-23-3-7-25(57)8-4-23/h3-10,22,27-34,57-58H,11-21,46-47H2,1-2H3,(H2,48,59)(H,49,65)(H,50,64)(H,51,70)(H,52,68)(H,53,67)(H,54,71)(H,55,66)(H,56,69)(H,60,61)(H,62,63)/t27-,28+,29+,30-,31+,32+,33-,34-/m0/s1
InChIKey
DJCMZSWGIOZINV-JZQQNRMKSA-N
Compound name
3-[(2R,5S,8R,11S,14R,17S,20R,23S)-5,17-bis(aminomethyl)-23-(3-amino-3-oxopropyl)-20-(2-carboxyethyl)-8,14-bis[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

997.4505 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.45778 290.9
[M+Na]+ 1020.4397 290.1
[M-H]- 996.44322 278.5
[M+NH4]+ 1015.4843 285.8
[M+K]+ 1036.4137 270.2
[M+H-H2O]+ 980.44776 258.4
[M+HCOO]- 1042.4487 286.1
[M+CH3COO]- 1056.4644 288.5
[M+Na-2H]- 1018.4252 297.5
[M]+ 997.44995 293.8
[M]- 997.45105 293.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.